Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3409 |
3304 |
2.93 |
|
|
|
2 |
A' |
1342 |
1301 |
48.98 |
|
|
|
3 |
A' |
977 |
946 |
25.88 |
|
|
|
4 |
A' |
493 |
478 |
1.68 |
|
|
|
5 |
A" |
1461 |
1416 |
26.67 |
|
|
|
6 |
A" |
893 |
865 |
147.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4286.7 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4154.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.